• Bulletin of the Korean Chemical Society
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• v.34 no.10
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• pp.2995-3004
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• 2013

The structural, electronic, and optical properties of poly(3-hexylthiophene) (P3HT) have been comprehensively studied by density functional theory (DFT) to rationalize the experimentally observed properties. Rather, we employed periodic boundary conditions (PBC) method to simulate the polymer block, and calculated effective charge mass from the band structure calculation for describing charge transport properties. The simulated results of P3HT are consistent with the experimental results in band gaps, absorption spectra, and effective charge mass. Based on the same calculated methods as P3HT, a series of polymers have been designed on the basis of the two types of building blocks, furofurans and furofurans substituted with cyano (CN) groups, to investigate suitable polymers toward polymer solar cell (PSC) materials. The calculated results reveal that the polymers substituted with CN groups have good structural stability, low-lying FMO energy levels, wide absorption spectra, and smaller effective masses, which are due to their good rigidity and conjugation in comparison with P3HT. Besides, the insertion of CN groups improves the performance of PSC. Synthetically, the designed polymers PFF1 and PFF2 are the champion candidates toward PSC relative to P3HT.

• Bulletin of the Korean Chemical Society
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• v.28 no.11
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• pp.2069-2074
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• 2007

The 27Al multiple quantum magic angle spinning (MQMAS) nuclear magnetic resonance (NMR) spectra of mordenite zeolites were simulated using the point charge model (PCM). The spectra simulated by the PCM considering nearest neighbor atoms only (PCM-n) or including atoms up to the 3rd layer (PCM-m) were not different from those generated by the Hartree-Fock (HF) molecular orbital calculation method. In contrast to the HF and density functional theory methods, the PCM method is simple and convenient to use and does not require sophisticated and expensive computer programs along with specialists to run them. Thus, our results indicate that the spectral simulation of the 27Al MQMAS NMR spectra obtained with the PCM-n is useful, despite its simplicity, especially for porous samples like zeolites with large unit cells and a high volume density of pores. However, it should be pointed out that this conclusion might apply only for the atomic sites with small quadrupole coupling constants.

• Journal of the Korean Ceramic Society
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• v.33 no.7
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• pp.823-831
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• 1996

Due to the intrinsic low surface activation of ${\gamma}$-alumina it has been used limitely in practice. Accordingly forward enhancing its utility ${\gamma}$-alumina surface was treated with slfuricf aicd nitric acid and chloric acid respec-tively. Subsequently the effects of surface activity on the surface electrical characteristics were investigated. The ${\gamma}$-alumina was prepared by the precipitation of aluminium nitrate [Al(NO3)3.9H2O] using ammonia water as a precipitator and it was chemically treated with such acids mentioned above. The surface and morphology of the acid-treated ${\gamma}$-alumina were analysed by XRD, BET and the surface activities were measured by the amine titration methods. The interfacial properties of the ${\gamma}$-alumina dispersed in electrolyte solution were esti-mated by the surface charge density measured using potentiometric tiration. Based on the relation between surface charge density and the acid amount the following results were drawn for the surface and interfacial electrical properties ; Acidic properties of surface-treated alumina increase with anion load on alumina surface. P. Z. C decreases with acid amount on alumina surface. The surface charge densities were apart from electrolyte ionic strength. The acidity of ${\gamma}$-alumina is linearly dependent on the P. Z,.C when the ${\gamma}$-alumina was dispersed in aqueous electrolyte solution.

• Proceedings of the Korean Vacuum Society Conference
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• 2010.02a
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• pp.379-379
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• 2010

Recent technical advances in OLEDs (organic light emitting devices) requires more and more the improvement in low operation voltage, long lifetime, and high luminance efficiency. Inverted top emission OLEDs (ITOLED) appeared to overcome these problems. This evolved to operate better luminance efficiency from conventional OLEDs. First, it has large open area so to be brighter than conventional OLEDs. Also easy integration is possible with Si-based driving circuits for active matrix OLED. But, a proper buffer layer for carrier injection is needed in order to get a good performance. The buffer layer protects underlying organic materials against destructive particles during the electrode deposition and improves their charge transport efficiency by reducing the charge injection barrier. Hexaazatriphenylene-hexacarbonitrile (HAT-CN), a discoid organic molecule, has been used successfully in tandem OLEDs due to its high workfunction more than 6.1 eV. And it has the lowest unoccupied molecular orbital (LUMO) level near to Fermi level. So it plays like a strong electron acceptor. In this experiment, we measured energy level alignment and hole current density on inverted OLED structures for hole injection. The normal film structure of Al/NPB/ITO showed bad characteristics while the HAT-CN insertion between Al and NPB greatly improved hole current density. The behavior can be explained by charge generation at the HAT-CN/NPB interface and gap state formation at Al/HAT-CN interface, respectively. This result indicates that a proper organic buffer layer can be successfully utilized to enhance hole injection efficiency even with low work function Al anode.

• Proceedings of the Korean Institute of Electrical and Electronic Material Engineers Conference
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• 2009.06a
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• pp.133-133
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• 2009

It is desirable to choose a high-k material having a large band offset with the tunneling oxide and a deep trapping level for use as the charge trapping layer to achieve high PIE (Programming/erasing) speeds and good reliability, respectively. In this paper, charge trapping and tunneling characteristics of high-k hafnium oxide ($HfO_2$) layer with various thicknesses were investigated for applications of tunnel barrier engineered nonvolatile memory. A critical thickness of $HfO_2$ layer for suppressing the charge trapping and enhancing the tunneling sensitivity of tunnel barrier were developed. Also, the charge trap centroid and charge trap density were extracted by constant current stress (CCS) method. As a result, the optimization of $HfO_2$ thickness considerably improved the performances of non-volatile memory(NVM).

• Proceedings of the Korean Vacuum Society Conference
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• 2012.08a
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• pp.211-211
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• 2012

Using spin-polarized density-functional theory calculations, we find that the existence of either Peierls instability or antiferromagnetic spin ordering is sensitive to hydrogen passivation near the step. As hydrogens are covered on the terrace, the dangling bond electrons are localized at the step, leading to step-induced states. We investigate the competition between charge and spin orderings in dangling-bond (DB) wires of increasing lengths fabricated on an H-terminated vicinal Si(001) surface. We find antiferromagnetic (AF) ordering to be energetically much more favorable than charge ordering. The energy preference of AF ordering shrinks in an oscillatory way as the wire length increases. This oscillatory behavior can be interpreted in terms of quantum size effects as the DB electrons fill discrete quantum levels.

• Bulletin of the Korean Chemical Society
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• v.33 no.9
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• pp.2855-2860
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• 2012

The coating N-acetyl cysteine (NAC) on gold surfaces may be used to design the distribution of either gold particle adsorbed to the $ZrO_2$ surface or vice versa by adjusting the electrostatic interactions. In this study, it was performed to find out electrostatic properties of the NAC-coated-gold surface and the $ZrO_2$ surface. The surface forces between the surfaces were measured as a function of the salt concentration and pH value using the AFM. By applying the Derjaguin-Landau-Verwey-Overbeek (DLVO) theory to the surface forces, the surface potential and charge density of the surfaces were quantitatively acquired for each salt concentration and each pH value. The dependence of the potential and charge density on the concentration was explained with the law of mass action, and the pH dependence was with the ionizable groups on the surface.

• The Transactions of the Korean Institute of Electrical Engineers C
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• v.53 no.12
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• pp.606-615
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• 2004

The discharge characteristics of a ramp reset waveform in the alternating current plasma display panel(ac PDP) were studied using a 2-dimensional numerical simulation. We analyzed the wall charge variation during the reset discharge, address discharge and sustain discharge adopting a ramp reset waveform. Then we investigated the principal parameters for a successful discharge. In this paper, we suggest a new parameter, printing particles' density and its effects on the stability of the ramp discharge. The maximum current flows of the three electrodes during the ramp reset period were decreased with the increase in the priming particles's density which was explained with the wall charge characteristics and the current flow characteristics obtained by a 2-D simulation.

• The Korean Journal of Ceramics
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• v.1 no.1
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• pp.40-44
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• 1995

Ethylammonium-layered aluminosilicates intercalates were prepared by ion exchange reaction between the layered silicates with different layer changes density of 0.32∼0.41 e per unit formula and ethylammonium chloride. A kinetic study on the thermal deintercalation of the ethylammonium-layered silicate intercalates was carried out by range of 350℃ to 480℃ (heating rate of 10℃/min). Based on the Ozawa's method, the activation energies of the thermal deintercalation reaction were estimated as 171.2∼133.0 kJ/mol, which increase linearly with the layer charge densities.

• Transactions of the Korean hydrogen and new energy society
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• v.25 no.6
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• pp.602-608
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• 2014

The sequence of bond overlap population of metal hydrogen binding is in Al-H > Fe-H > Zr-H > V-H. This results shows the binding energy of Al-H is the biggest in this metals (Al, Fe, Zr, and V) and hydrogen interaction. The Vanadium-hydrogen binding shows the weakest binding energy compared to other metals and it causes easy hydrogen desorption from the corresponding metals. The net charge of Al-H show the biggest value of 0.2248 and the severe localizations of electrons around aluminum and imply strongest covalent binding nature in these metals. This study is applicable to the purification of hydrogen in other bulk gas.